#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
PPB PPB '1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-P' non-polymer 59 32 M
#
data_comp_PPB
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
PPB C3 C . 0.000
PPB C4 C . 0.000
PPB N1 N . 0.000
PPB B1 B . 0.000
PPB C2 C . 0.000
PPB O2 O . 0.000
PPB O1 O . 0.000
PPB N5 N . 0.000
PPB C7 C . 0.000
PPB C8 C . 0.000
PPB O3 O . 0.000
PPB C9 C . 0.000
PPB C10 C . 0.000
PPB C11 C . 0.000
PPB C12 C . 0.000
PPB O4 O . 0.000
PPB C14 C . 0.000
PPB C16 C . 0.000
PPB C23 C . 0.000
PPB C24 C . 0.000
PPB C25 C . 0.000
PPB C5 C . 0.000
PPB C6 C . 0.000
PPB N2 N . 0.000
PPB C13 C . 0.000
PPB N6 N . 0.000
PPB C17 C . 0.000
PPB C18 C . 0.000
PPB C19 C . 0.000
PPB C20 C . 0.000
PPB C21 C . 0.000
PPB C22 C . 0.000
PPB H31 H . 0.000
PPB H32 H . 0.000
PPB HN1 H . 0.000
PPB H2 H . 0.000
PPB HO2 H . 0.000
PPB HO1 H . 0.000
PPB H7 H . 0.000
PPB H91 H . 0.000
PPB H92 H . 0.000
PPB H101 H . 0.000
PPB H102 H . 0.000
PPB H111 H . 0.000
PPB H112 H . 0.000
PPB H14 H . 0.000
PPB H16 H . 0.000
PPB H24 H . 0.000
PPB H25 H . 0.000
PPB H5 H . 0.000
PPB H131 H . 0.000
PPB H132 H . 0.000
PPB HN61 H . 0.000
PPB HN62 H . 0.000
PPB H17 H . 0.000
PPB H18 H . 0.000
PPB H19 H . 0.000
PPB H20 H . 0.000
PPB H22 H . 0.000
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
PPB C3 C4 single
PPB C3 C2 single
PPB C3 H31 single
PPB C3 H32 single
PPB C4 C16 double
PPB C4 C24 single
PPB N1 C2 single
PPB N1 C8 single
PPB N1 HN1 single
PPB B1 C2 single
PPB B1 O1 single
PPB B1 O2 single
PPB C2 H2 single
PPB O2 HO2 single
PPB O1 HO1 single
PPB N5 C7 single
PPB N5 C11 single
PPB N5 C12 single
PPB C7 C8 single
PPB C7 C9 single
PPB C7 H7 single
PPB C8 O3 double
PPB C9 C10 single
PPB C9 H91 single
PPB C9 H92 single
PPB C10 C11 single
PPB C10 H101 single
PPB C10 H102 single
PPB C11 H111 single
PPB C11 H112 single
PPB C12 O4 double
PPB C12 C14 single
PPB C14 C13 single
PPB C14 N6 single
PPB C14 H14 single
PPB C16 C23 single
PPB C16 H16 single
PPB C23 C5 double
PPB C23 C6 single
PPB C24 C25 double
PPB C24 H24 single
PPB C25 C5 single
PPB C25 H25 single
PPB C5 H5 single
PPB C6 N2 triple
PPB C13 C21 single
PPB C13 H131 single
PPB C13 H132 single
PPB N6 HN61 single
PPB N6 HN62 single
PPB C17 C18 double
PPB C17 C22 single
PPB C17 H17 single
PPB C18 C19 single
PPB C18 H18 single
PPB C19 C20 double
PPB C19 H19 single
PPB C20 C21 single
PPB C20 H20 single
PPB C21 C22 double
PPB C22 H22 single